1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-(2-methylphenyl)ethan-1-one

• ChemBase编号: 721248
• 分子式: C21H25NO2
• 平均质量: 323.4287
• 单一同位素质量: 323.18852905
• SMILES: N1(C(=O)Cc2c(C)cccc2)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)Cc1ccccc1C
• InChI: InChI=1S/C21H25NO2/c1-16-4-2-3-5-20(16)13-21(24)22-11-10-19(14-22)12-17-6-8-18(15-23)9-7-17/h2-9,19,23H,10-15H2,1H3
• InChIKey: LHBSZGWGKAFAON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-(2-methylphenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-(2-methylphenyl)ethanone
• 别名: [4-({1-[(2-methylphenyl)acetyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• 摩尔折射率: 97.5469 cm^3
• 极化性: 37.524845 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.010259
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3466182
• LogD (pH = 7.4): 3.3466182
• Log P: 3.3466182

Provided by Chembridge

• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.28